4C6H

Haloalkane dehalogenase with 1-hexanol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	287
Detector technology	CCD
Collection date	2011-02-19
Detector	ADSC CCD
Spacegroup name	P 21 21 2
Unit cell lengths	64.450, 71.410, 59.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.360 - 1.610
R-factor	0.1546
Rwork	0.153
R-free	0.18703
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cv2
RMSD bond length	0.010
RMSD bond angle	1.438
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.840	1.660
High resolution limit [Å]	1.610	1.610
Rmerge	0.060	0.200
Number of reflections	36192
<I/σ(I)>	26	3.6
Completeness [%]	99.9	100
Redundancy	12.8	12.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1